ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate

C11H13N5O4 — CID 15361523

IUPACethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)/C(C#N)=N/Nc1nc[nH]c1C(=O)OCC
InChIInChI=1S/C11H13N5O4/c1-3-19-10(17)7(5-12)15-16-9-8(13-6-14-9)11(18)20-4-2/h6,16H,3-4H2,1-2H3,(H,13,14)/b15-7+
InChIKeyFXXCMKGSOPGXKL-VIZOYTHASA-N
MW279.26 g/mol
LogP0.44
Rot. Bonds6

About ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate

ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate (PubChem CID 15361523) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate
PubChem CID15361523
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Nameethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)/C(C#N)=N/Nc1nc[nH]c1C(=O)OCC
InChIInChI=1S/C11H13N5O4/c1-3-19-10(17)7(5-12)15-16-9-8(13-6-14-9)11(18)20-4-2/h6,16H,3-4H2,1-2H3,(H,13,14)/b15-7+
InChIKeyFXXCMKGSOPGXKL-VIZOYTHASA-N
XLogP0.44
TPSA129.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate
CID 68604330
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 998932
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 6899391
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl (2Z)-2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 5430384
ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
CID 23275272
ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate
CID 68724798
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate (CID 15361523) is ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate is CCOC(=O)/C(C#N)=N/Nc1nc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate?
The InChIKey is FXXCMKGSOPGXKL-VIZOYTHASA-N. The full InChI is InChI=1S/C11H13N5O4/c1-3-19-10(17)7(5-12)15-16-9-8(13-6-14-9)11(18)20-4-2/h6,16H,3-4H2,1-2H3,(H,13,14)/b15-7+.
What are the key properties of ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate?
ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 15361523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).